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PUBCHEM-ZINC03738302

 MMsINC code: MMs03065261
Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCc2ccccc2)cc1
InChI:   InChI=1/C25H23ClN2O/c26-19-8-11-23-22(16-19)21-12-14-27-24(25(21)28-23)18-6-9-20(10-7-18)29-15-13-17-4-2-1-3-5-17/h1-11,16,24,27-28H,12-15H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.925 g/mol  logS: -6.13401  SlogP: 5.77334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101099  Sterimol/B1: 2.41071  Sterimol/B2: 4.70919  Sterimol/B3: 6.14217
  Sterimol/B4: 6.70143  Sterimol/L: 18.9462 
 
 Surface and Volume Properties
  Accessible surface: 701.214  Positive charged surface: 396.938  Negative charged surface: 298.598  Volume: 392.375
  Hydrophobic surface: 663.082  Hydrophilic surface: 38.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065262
PUBCHEM-ZINC03738302